Synthesis and characterization of NaBD3H, a potential structural probe for hydrogen storage materials

Specifically labeled NaBD(3)H has been synthesized and characterized using X-ray diffraction, NMR, and vibrational spectroscopy. The isotopic purity of the compound, as estimated from NMR spectra, was found to be about 85% with the compound NaBD(2)H(2) as the second product. IR spectra confirm the relatively strong intensity of the single B-H stretching mode predicted from DFT calculations. Anharmonic DFT calculations show that for the BD(3)H(-) ion Fermi resonances with the single B-H stretching mode are very limited, making this mode a promising structural probe for complex borohydrides which can be prepared by metathetical reactions.